Structure of PDB 4htg Chain A Binding Site BS01

Receptor Information
>4htg Chain A (length=302) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAIIRIGTRGSPLALAQAYETREKLKKKHPELVEDGAIHIEIIKTTGDKI
LSQPLADIGGKGLFTKEIDEALINGHIDIAVHSMKDVPTYLPEKTILPCN
LPREDVRDAFICLTAATLAELPAGSVVGTASLRRKSQILHKYPALHVEEN
FRGNVQTRLSKLQGGKVQATLLALAGLKRLSMTENVASILSLDEMLPAVA
QGAIGIACRTDDDKMATYLASLNHEETRLAISCERAFLETLDGSCRTPIA
GYASKDEEGNCIFRGLVASPDGTKVLETSRKGPYVYEDMVKMGKDAGQEL
LS
Ligand information
Ligand ID18W
InChIInChI=1S/C20H22N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h8,21H,2-7H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/b15-8-
InChIKeyMBSNQHZDABRTAT-NVNXTCNLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)C=C2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.370Cc1[nH]c(C=C2NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)/C=C\2/C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O
CACTVS 3.370Cc1[nH]c(/C=C/2NC(=O)C(=C/2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O
ACDLabs 12.01O=C2C(=C(\C(=C\c1c(c(c(n1)C)CC(=O)O)CCC(=O)O)N2)CC(=O)O)CCC(=O)O
FormulaC20 H22 N2 O9
Name3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
ChEMBL
DrugBank
ZINCZINC000098207932
PDB chain4htg Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4htg Insights into the mechanism of pyrrole polymerization catalysed by porphobilinogen deaminase: high-resolution X-ray studies of the Arabidopsis thaliana enzyme.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		R18 S20 L64 K94 D95 T138 A139 S140 R142 R143 R161 G162 N163 V164 R167 C254
Binding residue
(residue number reindexed from 1)		R9 S11 L55 K85 D86 T129 A130 S131 R133 R134 R152 G153 N154 V155 R158 C245
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K94 D95 R142 R143 R161 R167 C254
Catalytic site (residue number reindexed from 1) K85 D86 R133 R134 R152 R158 C245
Enzyme Commision number 2.5.1.61: hydroxymethylbilane synthase.
Gene Ontology
Molecular Function
GO:0004418 hydroxymethylbilane synthase activity
Biological Process
GO:0018160 peptidyl-pyrromethane cofactor linkage
GO:0033014 tetrapyrrole biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4htg, PDBe:4htg, PDBj:4htg
PDBsum4htg
PubMed23519422
UniProtQ43316|HEM3_ARATH Porphobilinogen deaminase, chloroplastic (Gene Name=HEMC)

[Back to BioLiP]